N-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 568351
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H34N4O3/c1-17(2)16-28-22-8-7-19(25-15-18-5-4-6-20(13-18)30-3)14-21(22)23(26-28)24(29)27-9-11-31-12-10-27/h4-6,13,17,19,25H,7-12,14-16H2,1-3H3
• InChIKey: PXLIOEQALSKISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(3-methoxybenzyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3023109
• LogD (pH = 7.4): 0.9502806
• Log P: 2.8328812
• 摩尔折射率: 132.971 cm^3
• 极化性: 46.55509 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.25
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5